3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate

C18H28ClN3S — CID 72546758

IUPAC3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate
SMILESN/C(=N/CCCc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIInChI=1S/C18H28ClN3S/c19-17-9-7-16(8-10-17)6-4-11-21-18(20)23-15-5-14-22-12-2-1-3-13-22/h7-10H,1-6,11-15H2,(H2,20,21)
InChIKeyONAOGLPJBGHKED-UHFFFAOYSA-N
MW353.96 g/mol
LogP4.20
Rot. Bonds8

About 3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate

3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate (PubChem CID 72546758) has the molecular formula C18H28ClN3S and a molecular weight of 353.96 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate
PubChem CID72546758
Molecular FormulaC18H28ClN3S
Molecular Weight353.96 g/mol
Exact Mass353.17
IUPAC Name3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate
SMILESN/C(=N/CCCc1ccc(Cl)cc1)SCCCN1CCCCC1
InChIInChI=1S/C18H28ClN3S/c19-17-9-7-16(8-10-17)6-4-11-21-18(20)23-15-5-14-22-12-2-1-3-13-22/h7-10H,1-6,11-15H2,(H2,20,21)
InChIKeyONAOGLPJBGHKED-UHFFFAOYSA-N
XLogP4.20
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.96
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-piperidin-1-ylpropyl N'-[4-(4-chlorophenyl)butyl]carbamimidothioate;hydrochloride
CID 73351150
3-morpholin-4-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
CID 73346570
3-pyrrolidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
CID 73354130
3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate;hydrochloride
CID 73354131
3-piperidin-1-ylpropyl N'-(5-phenylpentyl)carbamimidothioate;hydrochloride
CID 73354132
3-piperidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73355647
3-pyrrolidin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73357178
3-piperidin-1-ylpropyl N'-[2-(4-chlorophenyl)ethyl]carbamimidothioate;hydrochloride
CID 73357180
3-morpholin-4-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73348062
3-(4-methylpiperazin-1-yl)propyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73349595
3-piperazin-1-ylpropyl N'-[(4-chlorophenyl)methyl]carbamimidothioate;hydrochloride
CID 73349596
6-[(4-chlorophenyl)methylsulfanyl]-3-ethyl-2,4-dihydro-1H-1,3,5-triazine
CID 2806738

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate?
The IUPAC name of 3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate (CID 72546758) is 3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate.
What is the SMILES notation for 3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate?
The canonical SMILES for 3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate is N/C(=N/CCCc1ccc(Cl)cc1)SCCCN1CCCCC1.
What is the InChIKey of 3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate?
The InChIKey is ONAOGLPJBGHKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3S/c19-17-9-7-16(8-10-17)6-4-11-21-18(20)23-15-5-14-22-12-2-1-3-13-22/h7-10H,1-6,11-15H2,(H2,20,21).
What are the key properties of 3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate?
3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate has a molecular weight of 353.96 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylpropyl N'-[3-(4-chlorophenyl)propyl]carbamimidothioate is sourced from PubChem (CID 72546758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).